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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H6O (Furan, 2,3-dihydro-)

Other names
2,3-Dihydrofuran; 4,5-Dihydrofuran; Furan, 2,3-dihydro-;
INChI
InChI=1/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   190  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  178 
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x167x
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  174 
Point Group  174 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  175 
Zero-point energies x176x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  152 
Quadrupole quadrupole  93 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1